(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide

C32H46N7O3+ — CID 170634159

IUPAC(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide
SMILESCC/C(=C(/C)C(=O)Nc1cc(NC(=O)CN2CCOCC2)cnc1C)[N+]1(C)C(C)C=C(c2cnn(C)c2)C=CC1CC
InChIInChI=1S/C32H45N7O3/c1-8-28-11-10-25(26-18-34-37(6)20-26)16-22(3)39(28,7)30(9-2)23(4)32(41)36-29-17-27(19-33-24(29)5)35-31(40)21-38-12-14-42-15-13-38/h10-11,16-20,22,28H,8-9,12-15,21H2,1-7H3,(H-,35,36,40,41)/p+1/b30-23+
InChIKeyPSKODBKZQVDOEP-JJKYIXSRSA-O
MW576.77 g/mol
LogP4.28
Rot. Bonds9

About (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide

(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide (PubChem CID 170634159) has the molecular formula C32H46N7O3+ and a molecular weight of 576.77 g/mol. Its IUPAC name is (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide
PubChem CID170634159
Molecular FormulaC32H46N7O3+
Molecular Weight576.77 g/mol
Exact Mass576.37
IUPAC Name(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide
SMILESCC/C(=C(/C)C(=O)Nc1cc(NC(=O)CN2CCOCC2)cnc1C)[N+]1(C)C(C)C=C(c2cnn(C)c2)C=CC1CC
InChIInChI=1S/C32H45N7O3/c1-8-28-11-10-25(26-18-34-37(6)20-26)16-22(3)39(28,7)30(9-2)23(4)32(41)36-29-17-27(19-33-24(29)5)35-31(40)21-38-12-14-42-15-13-38/h10-11,16-20,22,28H,8-9,12-15,21H2,1-7H3,(H-,35,36,40,41)/p+1/b30-23+
InChIKeyPSKODBKZQVDOEP-JJKYIXSRSA-O
XLogP4.28
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide
CID 170633868
5-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-ethyl-1,2-dimethyl-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[[2-(1,4-oxazepan-4-yl)acetyl]amino]-3-pyridinyl]pent-2-enamide
CID 170634023
N-[5-[[2-(4-fluoropiperidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634759
N-[5-[[2-(6-azaspiro[2.5]octan-6-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170635105
N-(5-formamido-6-methyl-3-pyridinyl)-2-pyrrolidin-1-ylacetamide
CID 167139836
N-[2-methyl-5-[[2-(2-oxa-7-azaspiro[4.4]nonan-7-yl)acetyl]amino]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634506
2-(2,2-dimethylmorpholin-4-yl)-N-(5-formamido-6-methyl-3-pyridinyl)acetamide
CID 167139818
N-[5-[[2-(3-azabicyclo[3.2.0]heptan-3-yl)acetyl]amino]-2-methyl-3-pyridinyl]-6-(1-methylpyrazol-4-yl)-1,2-benzoxazole-3-carboxamide
CID 170634240
N-[2-methyl-5-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634973
N-[5-[[2-(6-azaspiro[3.4]octan-6-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634661
N-[5-[[2-[2-(2-hydroxyethyl)-6-azaspiro[2.5]octan-6-yl]acetyl]amino]-2-methyl-3-pyridinyl]-6-(1-methylpyrazol-4-yl)triazolo[1,5-a]pyridine-3-carboxamide
CID 170633752
N-[2-methyl-5-[(2-piperidin-1-ylacetyl)amino]-3-pyridinyl]-2-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634573

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide?
The IUPAC name of (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide (CID 170634159) is (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide.
What is the SMILES notation for (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide?
The canonical SMILES for (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide is CC/C(=C(/C)C(=O)Nc1cc(NC(=O)CN2CCOCC2)cnc1C)[N+]1(C)C(C)C=C(c2cnn(C)c2)C=CC1CC.
What is the InChIKey of (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide?
The InChIKey is PSKODBKZQVDOEP-JJKYIXSRSA-O. The full InChI is InChI=1S/C32H45N7O3/c1-8-28-11-10-25(26-18-34-37(6)20-26)16-22(3)39(28,7)30(9-2)23(4)32(41)36-29-17-27(19-33-24(29)5)35-31(40)21-38-12-14-42-15-13-38/h10-11,16-20,22,28H,8-9,12-15,21H2,1-7H3,(H-,35,36,40,41)/p+1/b30-23+.
What are the key properties of (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide?
(E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide has a molecular weight of 576.77 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methyl-N-[2-methyl-5-[(2-morpholin-4-ylacetyl)amino]-3-pyridinyl]pent-2-enamide is sourced from PubChem (CID 170634159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).